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Article Dans Une Revue Journal of Chemical Physics Année : 2013

Including nuclear quantum effects into highly correlated electronic structure calculations

N. F. Aguirre
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P. Villarreal
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G. Delgado-Barrio
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E. Posada
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A. Reyes
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M. Biczysco
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M. P. de Lara Castells
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Résumé

An interface between the APMO code and the electronic structure package MOLPRO is presented. The any particle molecular orbital APMO code [González et al., Int. J. Quantum Chem. 108, 1742 (2008)] implements the model where electrons and light nuclei are treated simultaneously at Hartree-Fock or second-order Möller-Plesset levels of theory. The APMO-MOLPRO interface allows to include highlevel electronic correlation as implemented in the MOLPRO package and to describe nuclear quantum effects at Hartree-Fock level of theory with the APMO code. Different model systems illustrate the implementation: 4He2 dimer as a protype of a weakly bound van der Waals system; isotopomers of [He-H-He]+ molecule as an example of a hydrogen bonded system; and molecular hydrogen to compare with very accurate non-Born-Oppenheimer calculations. The possible improvements and future developments are outlined.

Dates et versions

hal-00826204 , version 1 (27-05-2013)

Identifiants

Citer

N. F. Aguirre, P. Villarreal, G. Delgado-Barrio, E. Posada, A. Reyes, et al.. Including nuclear quantum effects into highly correlated electronic structure calculations. Journal of Chemical Physics, 2013, 138 (18), pp.184113. ⟨10.1063/1.4803546⟩. ⟨hal-00826204⟩
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